4-methyl-2-oxo-2H-chromen-7-yl 2-(4-ethylphenoxy)acetate

• ChemBase ID: 189628
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H18O5/c1-3-14-4-6-15(7-5-14)23-12-20(22)24-16-8-9-17-13(2)10-19(21)25-18(17)11-16/h4-11H,3,12H2,1-2H3
• InChIKey: IMVUKUKEASFRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-(4-ethylphenoxy)acetate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-(4-ethylphenoxy)acetate

Database IDs

• PubChem SID: 164245538
• PubChem CID: 723832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.164909
• LogD (pH = 7.4): 4.164909
• Log P: 4.164909
• Molar Refractivity: 92.5673 cm^3
• Polarizability: 35.844444 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds